1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

C23H20ClF5N4O — CID 58228407

IUPAC1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESO=C(CCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(Cl)ccc12
InChIInChI=1S/C23H20ClF5N4O/c24-20-7-4-15-16(2-1-3-17(15)32-20)19(34)6-5-18(33-10-8-22(25,26)9-11-33)14-12-30-21(31-13-14)23(27,28)29/h1-4,7,12-13,18H,5-6,8-11H2
InChIKeySNXAOOLDCLDORM-UHFFFAOYSA-N
MW498.88 g/mol
LogP6.13
Rot. Bonds6

About 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (PubChem CID 58228407) has the molecular formula C23H20ClF5N4O and a molecular weight of 498.88 g/mol. Its IUPAC name is 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
PubChem CID58228407
Molecular FormulaC23H20ClF5N4O
Molecular Weight498.88 g/mol
Exact Mass498.12
IUPAC Name1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESO=C(CCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(Cl)ccc12
InChIInChI=1S/C23H20ClF5N4O/c24-20-7-4-15-16(2-1-3-17(15)32-20)19(34)6-5-18(33-10-8-22(25,26)9-11-33)14-12-30-21(31-13-14)23(27,28)29/h1-4,7,12-13,18H,5-6,8-11H2
InChIKeySNXAOOLDCLDORM-UHFFFAOYSA-N
XLogP6.13
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227894
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
CID 58228418
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677
(2-Phenyl-4-pyridin-4-ylquinazolin-7-yl)-piperidin-1-ylmethanone
CID 146476162
(2-Phenyl-4-pyridin-3-ylquinazolin-7-yl)-piperidin-1-ylmethanone
CID 146476163
1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
CID 162652428
1-[3-chloro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinolin-7-yl]ethanone
CID 134276098
US10927111, Example 64
CID 155253596
US10927111, Example 33
CID 155253675
N-[4-({[7-(2-chloropyridin-3-yl)-2-(dimethylamino)quinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 25026310

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The IUPAC name of 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (CID 58228407) is 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.
What is the SMILES notation for 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The canonical SMILES for 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is O=C(CCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(Cl)ccc12.
What is the InChIKey of 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The InChIKey is SNXAOOLDCLDORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF5N4O/c24-20-7-4-15-16(2-1-3-17(15)32-20)19(34)6-5-18(33-10-8-22(25,26)9-11-33)14-12-30-21(31-13-14)23(27,28)29/h1-4,7,12-13,18H,5-6,8-11H2.
What are the key properties of 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one has a molecular weight of 498.88 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 58228407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).